cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

C16H17N5O2S — CID 99779519

IUPACcis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(=O)n2[nH]c(CNC(=O)[C@@H]3C[C@@H]3c3sccc3C)nc2n1
InChIInChI=1S/C16H17N5O2S/c1-8-3-4-24-14(8)10-6-11(10)15(23)17-7-12-19-16-18-9(2)5-13(22)21(16)20-12/h3-5,10-11H,6-7H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+/m0/s1
InChIKeySXRPSWIQFBQQDD-WDEREUQCSA-N
MW343.41 g/mol
LogP1.52
Rot. Bonds4

About cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (PubChem CID 99779519) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
PubChem CID99779519
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Namecis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide
SMILESCc1cc(=O)n2[nH]c(CNC(=O)[C@@H]3C[C@@H]3c3sccc3C)nc2n1
InChIInChI=1S/C16H17N5O2S/c1-8-3-4-24-14(8)10-6-11(10)15(23)17-7-12-19-16-18-9(2)5-13(22)21(16)20-12/h3-5,10-11H,6-7H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+/m0/s1
InChIKeySXRPSWIQFBQQDD-WDEREUQCSA-N
XLogP1.52
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide (CID 99779519) is cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is Cc1cc(=O)n2[nH]c(CNC(=O)[C@@H]3C[C@@H]3c3sccc3C)nc2n1.
What is the InChIKey of cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
The InChIKey is SXRPSWIQFBQQDD-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-8-3-4-24-14(8)10-6-11(10)15(23)17-7-12-19-16-18-9(2)5-13(22)21(16)20-12/h3-5,10-11H,6-7H2,1-2H3,(H,17,23)(H,18,19,20)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-2-(3-methylthiophen-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 99779519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).